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CAS 1150114-75-2 6-pyrrolidin-1-yl- pyridineboronic acid molecular structure lightbox
CAS RN: 1150114-75-2

6-pyrrolidin-1-yl- pyridineboronic acid

  • Product code: SSC-014719
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1150114-75-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

1150114-75-2 / (6-pyrrolidin-1-yl-3-pyridinyl)boronic acid

(6-(pyrrolidin-1-yl)pyridin-2-yl)boronic acid | (6-pyrrolidin-1-ylpyridin-2-yl)boronic acid | Boronic acid, B-[6-(1-pyrrolidinyl)-2-pyridinyl]-

Standard CAS: 1150114-75-2 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1150114-75-2
Multi CAS
Yes
Molecular Formula
C9H13BN2O2
Molecular Weight
192.030000
Exact Mass
192.107008
SMILES
B(C1=CN=C(C=C1)N2CCCC2)(O)O
InChI
InChI=1S/C9H13BN2O2/c13-10(14)8-3-4-9(11-7-8)12-5-1-2-6-12/h3-4,7,13-14H,1-2,5-6H2
InChIKey
XRIDMVCUHIKAFT-UHFFFAOYSA-N
Synonyms
(6-(pyrrolidin-1-yl)pyridin-2-yl)boronic acid (6-pyrrolidin-1-ylpyridin-2-yl)boronic acid Boronic acid, B-[6-(1-pyrrolidinyl)-2-pyridinyl]- SCHEMBL15845752 MFCD09607742

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
55.51
TPSA
56.59

LogP / Solubility

WLOGP
-0.64
MLOGP
-0.56
XLogP3
-0.64
Consensus LogP
-0.61
Log S (ESOL)
-0.81
Class (ESOL)
Very soluble
Log S (Ali)
-0.67
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.62
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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